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Summary Geometry Related PDB entries

H44

Summary

Name:	N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
Formula:	C25 H25 N5 S2
Formal charge:	0
Formula weight:	459.63 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
OpenEye OEToolkits	1.7.6	N-[4-[2-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	s1cccc1C(=[N@H])Nc2ccc(cc2)CCNCc3cc(ccc3)NC(=[N@H])c4sccc4
InChI	InChI	1.03	InChI=1S/C25H25N5S2/c26-24(22-6-2-14-31-22)29-20-10-8-18(9-11-20)12-13-28-17-19-4-1-5-21(16-19)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30)
InChIKey	InChI	1.03	RWYJTZOFPFOVAE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccc3)c2)cc1)c4sccc4
SMILES	CACTVS	3.370	N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccc3)c2)cc1)c4sccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(/c1cccs1)\Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N/[H])/c4cccs4
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)NC(=N)c2cccs2)CNCCc3ccc(cc3)NC(=N)c4cccs4

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